To investigate the interaction behavior between terminal blend （TB） asphalt and aggregate interface， this paper uses molecular dynamics simulation and Materials Studio software to construct models of matrix asphalt， TB modified asphalt， TB composite SBS modified asphalt （TB_SBS）， and TB composite EVA modified asphalt （TB_EVA） and aggregate interface. A comprehensive evaluation of the four asphalt aggregate interfaces was conducted by combining energy， adhesion work， relative concentration distribution， and contact angle tests. The results show that modifiers such as rubber powder， SBS， and EVA significantly improve the adhesion performance of the matrix asphalt. TB_EVA exhibits more significant fluctuations in adhesion work with the matrix asphalt at different temperatures compared with TB_SBS， and the increase in adhesion work is more significant at lower temperatures， with the latter having a greater advantage at higher temperatures. By analyzing the reasons， it can be concluded that rubber particles and EVA modifiers absorb light components and fully swell， affecting the aggregation and distribution of asphalt and resin， thereby improving the wetting and adsorption capacity and interaction force between asphalt and aggregate. In addition， TB_SBS maintains a high level of adhesion energy at different temperatures and the range of adhesion energy variation does not exceed 2.5 mJ/m2. TB_SBS exhibits the best high-temperature resistance， and it is a asphalt with the greatest potential for adhesion at the asphalt aggregate interface. It is speculated that the highly polar S=O group in SBS adsorbs the —OH group in AS and the hydrogen atom present in BR， leading to a significant improvement in its adhesion to the aggregate. The relevant conclusions are consistent with the results obtained from contact angle tests. Although the order of magnitude and numerical values vary due to temperature and spatial scale differences， experiments have verified the reliability and rationality of the simulation method in predicting the adhesion process at the asphalt aggregate interface.