Covalent organic frameworks (COFs), newly developed materials, exhibit considerable promise in the field of catalysis. COFs exhibit captivating catalytic characteristics, including thermal and chemical stability, customizable porosities, and the ability to place active sites flexibly with tunable functions. To establish a connection between structure and activity, this paper provides a thorough justification of the planned creation of covalent organic frameworks for photocatalysis, encompassing H2 production, carbon dioxide reduction, pollutants reduction and transformation of organic substances. We have investigated the catalytic sites that are active within covalent organic frameworks, encompassing the metals, molecular catalysts, and catalyst with single atom (SACs); the reactive skeleton/linkages; and the reactive pendant groups. This exploration aims to establish the benefits of using COF‐based catalysts compared to traditional catalysts. Despite the new advantages, numerous difficulties have also been noted with regard to the future. The objective of this review is to make it easier to design COF‐based composite materials for practical uses.