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Optical diffraction is an important part of optics, if people do the traditional optical diffraction experiments to research optical diffraction, they will find that doing the traditional optical diffraction experiments needs harsh experimental equipments and experimental environments, but the experimental results is not necessarily ideal. The introduction of computer technology provides a new method to research optical diffraction. This paper establishes mathematical models about single-slit diffraction and grating diffraction, compiles simulation programs with the powerful numerical computing and image processing software – matlab, exports the simulation pattern. The simulation results shows that simulation pattern is clear and lifelike, and simulation conclusions are consistent with theory. This paper shows that simulating optical experiments by means of computer is not restricted with experimental equipments and experimental environments, which can greatly promote the research of optical.