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The diffusion bonding method is one of the most essential manufacturing technologies for Ti-steel composite plates. In this paper, the atomic diffusion behavior at the Fe-Ti interface during the bonding process of Ti-steel composite plates is studied using classical diffusion theory and molecular dynamics (MD) simulation. Henceforth, the diffusion mechanism of Fe and Ti atoms at the bonding interface is obtained at the atomic scale. The results show that Fe and Ti atoms diffused deeply into each other during the diffusion process. This behavior consequently increased the thickness of the diffusion layer. Moreover, the diffusion quantity of Fe atoms to the Ti side was much greater than that of Ti atoms to the Fe side. Large plastic deformation and shear strain occurred at the diffusion interface during diffusion. The crystal structure of the diffusion zone was damaged and defects were generated, which was beneficial to the diffusion behavior of the interface atoms. As the diffusion time and temperature increased, the shear strain of the atoms at the interface also increased. Furthermore, there is a relationship between the mutual diffusion coefficient and the temperature. Subsequently, after the diffusion temperature was raised, the mutual diffusion coefficient and atomic disorder (Fe atom and Ti atom) increased accordingly.