In this study，the interfacial adhesion properties of graphene oxide（GO） modified asphalt to surface anisotropic aggregates were investigated at atomic scale in dry and water intrusion environments. Molecular dynamics simulation was used to study the molecular interaction between GO modified 12 component asphalt and the anisotropic crystal planes of typical weak alkali aggregate，calcite，and acid aggregate，α-quartz，respectively. On the basis of verifying that the density and thermodynamic parameters of the model are reasonable，the distribution and concentration of asphalt components and GO on the aggregate surface are characterized by Radial Distribution Function and Relative concentration Profile. In addition，the adhesion energy was used to calculate the difference of the adhesion performance of GO modified asphalt aggregate interface under different conditions. The results show that GO molecules，due to their large specific surface area and active sites of surface modification，are more concentrated in the interface between asphalt and aggregate than other components of asphalt. Combined with different surface atomic density and ionic activity of minerals，GO modified asphalt can significantly improve the adhesion between asphalt and aggregate in both dry and water intrusion environments. Due to the high loading of Si atoms on the surface of GO molecules，GO modified asphalt has stronger bond strength with quartz （an acidic aggregate） such as calcite （an alkaline aggregate）.