In recent years, the rapid charge–discharge property of super capacitors based on metal-organic frameworks (MOFs) has seen excellent applications in energy storage equipment. However, the purposeful design of high-performance electrodes for MOF-derived super capacitors is still an urgent problem that needs to be solved. Herein, we rationally design and prepare three MOFs with the same crystal configuration and controllable functional groups. Through the combination of rigorous experiment and calculation, we have verified the effects of the specific surface area of the electrode material as well as the binding energy between the electrode material and the electrolyte ions on the performance of the super capacitor. This work not only extends the application of MOFs, but also provides a model-material platform for the study of charge–discharge behavior of MOF-based super capacitors, creating a way of thinking for the selection and design of MOF materials for energy storage applications.