Diamond/metal composites are widely used in aerospace and electronic packaging fields due to their outstanding high thermal con-ductivity and low expansion. However, the difference in chemical properties leads to interface incompatibility between diamond and metal, which has a considerable impact on the performance of the composites. To improve the interface compatibility between diamond and metal, it is necessary to modify the interface of composites. This paper reviews the experimental research on interface modification and the application of computational simulation in diamond/metal composites. Combining computational simulation with experimental methods is a promising way to promote diamond/metal composite interface modification research.