Over the past few years, nanocellulose and its derivatives have drawn attention as promising bio-based materials for water treatment applications due to their high surface area, high strength, and renewable, biocompatible nature. The abundance of hydroxyl functional groups on the surfaces of cellulose nanocrystals (CNCs) and cellulose nanofibrils (CNFs) enables a broad range of surface modifications which results in propitious nanocomposites with tunable characteristics. In this context, this review describes the continuously developing applications of nanocellulose-based materials in the areas of adsorption, catalysis, filtration, and flocculation, with a special emphasis on the removal of contaminants such as heavy metals, dyes, and pharmaceutical compounds from diverse water systems. Recent progresses in the diverse forms of application of nanocellulose adsorbents (suspension, hydrogel, aerogel, and membrane) are also highlighted. Finally, challenges and future perspectives on emerging nanocellulose-based materials and their possible industrial applications are presented and discussed.