In recent years, the rapid development of nanomaterials and nanoproducts has led to their widespread application in energy, aerospace, agriculture, industry, and biomedicine. However, carbon nanomaterials (CNMs) have been shown to possess toxic properties that negatively impact both the environment and human health. Then, toxicological risk assessment of CNMs are necessary to identify their potential adverse effects. This review examines the safety and sustainability of fullerenes, graphene, and carbon nanotubes in critical areas. First, the toxicity of CNMs in medicine, environmental engineering, energy, food, cosmetic and agriculture sectors using traditional detection methods is summarized. Then, the application of machine learning techniques for assessing the toxicity of these types of CNMs is reviewed. Finally, a comparative analysis of traditional and machine learning methods for detecting carbon nanomaterial toxicity is presented, highlighting key issues that need to be addressed in future research.