The invention belongs to the field of metal oxide material structure designing, and particularly to a method for constructing a metal oxide cluster structure model. The method comprises the steps of acquiring a characteristic parameter of a target metal oxide; extracting the configuration of the cluster basic structure unit of the target metal oxide according to the characteristic parameter; according to the configuration of the cluster basic structure unit, selecting and adjusting a polyhedron topological structure assembling template, performing assembling construction of the cluster basic structure unit on the polyhedron topological structure assembling template structure, and obtaining the basic configuration of the metal oxide cluster; performing structure optimization on the basic configuration and performing statistical determining on stability of the structure, and selecting the configuration which has no structure errors and stable energy as a reasonable metal oxide cluster structure model. The method for constructing the metal oxide cluster structure model has advantages of reducing time cost in constructing the model, improving construction efficiency and filling a gap of no large-dimension metal oxide cluster structure model.