ABSTRACT In order to reduce the impact of Waste Battery on the environment, this study mixed Waste Battery Powder (WBP) into bitumen to make waste battery modified bitumen. The compatibility and action mechanism of WBP modified bitumen have been investigated by molecular dynamics, the influence of WBP on bitumen aggregation and asphalt molecular movement has been analysed, the interaction energy between WBP and bitumen has been evaluated, and the cohesion energy density and modulus of WBP bitumen have been studied. The density of polar functional groups in WBP is high, and the interaction between WBP and other molecules is enhanced by numerous benzene ring structures, which can effectively adsorb the light components of bitumen. MnO2 and other metal components have strong electrostatic attraction with bitumen molecules, which makes the interface adhesion between WBP and bitumen phase excellent, resulting in a stronger resistance to shear deformation of WBP modified bitumen. The results show that the addition of WBP can improve the resistance to load deformation and shear resistance, and improve the high temperature stability. This study provides a theoretical basis for reducing the pressure of waste batteries on the environment and further studying the use of waste batteries for modified bitumen.