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The theory of molecular dynamics and the developments of composites’ interface simulation, which conducted by molecular dynamics method in recent years, are summarized briefly. The modeling and computation of various composite interface problems are reviewed, including atomistic configuration, electron structures, interface interaction energy, stress and load transfer, interface mechanical constants, and the deformation and failure of interface. The interfacial issues which can be solved by molecular dynamics simulation are summed up, and the method’s future application and developments are also anticipated.