This study examined the mechanisms for improving the adhesion performance of the asphalt-aggregate interface with two anti-stripping agents and two coupling agents. The investigation of contact behavior between various asphalt-aggregate surfaces was conducted using molecular dynamics （MD） simulations. The interaction energy and the relative concentration distribution were employed as the parameters to analyze the enhancement mechanisms of anti-stripping agents and coupling agents on the asphalt-aggregate interface. Results indicated that the adhesion at the asphalt-aggregate interface could be strengthened by both anti-stripping agents and coupling agents. Anti-stripping agents primarily improve adhesion through the reinforcement of electrostatic attraction， while coupling agents primarily upgrade adhesion by strengthening the van der Waals. Hence， the molecular dynamics modeling and calculation techniques presented in this study can be utilized to elucidate the development mechanism of the asphalt-aggregate interface through the use of anti-stripping agents and coupling agents.